REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uu9_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 R N 0.174 120.664 120.500 -0.016 0.000 2.148 3 R HA 0.045 4.385 4.340 -0.000 0.000 0.223 3 R C 2.085 178.375 176.300 -0.017 0.000 1.088 3 R CA 1.564 57.652 56.100 -0.020 0.000 0.985 3 R CB -0.067 30.220 30.300 -0.021 0.000 0.880 3 R HN 0.568 nan 8.270 nan 0.000 0.451 4 R N -0.421 120.071 120.500 -0.013 0.000 2.048 4 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 4 R C 0.397 176.692 176.300 -0.009 0.000 1.163 4 R CA 0.655 56.749 56.100 -0.011 0.000 0.956 4 R CB 0.295 30.589 30.300 -0.009 0.000 0.849 4 R HN -0.095 nan 8.270 nan 0.000 0.435 5 R N 0.511 121.007 120.500 -0.007 0.000 2.668 5 R HA 0.183 4.523 4.340 -0.000 0.000 0.272 5 R C -1.571 174.727 176.300 -0.003 0.000 1.019 5 R CA -0.708 55.389 56.100 -0.004 0.000 0.894 5 R CB 1.154 31.452 30.300 -0.003 0.000 1.228 5 R HN 0.150 nan 8.270 nan 0.000 0.460 6 R N 2.214 122.713 120.500 -0.001 0.000 2.485 6 R HA 0.068 4.408 4.340 -0.000 0.000 0.304 6 R C -0.229 176.071 176.300 0.000 0.000 0.934 6 R CA 0.722 56.823 56.100 0.001 0.000 1.102 6 R CB 0.169 30.471 30.300 0.005 0.000 0.906 6 R HN 0.632 nan 8.270 nan 0.000 0.407 7 A N 4.635 127.454 122.820 -0.001 0.000 2.492 7 A HA -0.002 4.318 4.320 -0.000 0.000 0.236 7 A C -0.311 177.272 177.584 -0.001 0.000 1.078 7 A CA 0.126 52.162 52.037 -0.002 0.000 0.773 7 A CB 0.210 19.207 19.000 -0.004 0.000 1.023 7 A HN 0.844 nan 8.150 nan 0.000 0.504 8 E N 0.840 121.039 120.200 -0.002 0.000 2.130 8 E HA 0.321 4.671 4.350 -0.000 0.000 0.284 8 E C -0.759 175.839 176.600 -0.002 0.000 1.018 8 E CA -0.626 55.773 56.400 -0.001 0.000 0.817 8 E CB 1.188 30.887 29.700 -0.001 0.000 1.078 8 E HN 0.390 nan 8.360 nan 0.000 0.396 9 V N 4.747 124.660 119.914 -0.002 0.000 2.500 9 V HA -0.118 4.002 4.120 -0.000 0.000 0.267 9 V C 1.008 177.100 176.094 -0.003 0.000 0.977 9 V CA 0.532 62.830 62.300 -0.003 0.000 1.151 9 V CB -1.021 30.801 31.823 -0.002 0.000 1.013 9 V HN 0.637 nan 8.190 nan 0.000 0.467 10 R N 3.780 124.277 120.500 -0.005 0.000 2.486 10 R HA -0.062 4.278 4.340 -0.000 0.000 0.304 10 R C 0.258 176.557 176.300 -0.003 0.000 0.913 10 R CA 0.009 56.106 56.100 -0.005 0.000 1.124 10 R CB 0.206 30.502 30.300 -0.007 0.000 0.891 10 R HN 0.704 nan 8.270 nan 0.000 0.410 11 Q N 3.362 123.162 119.800 -0.000 0.000 2.288 11 Q HA 0.296 4.636 4.340 -0.000 0.000 0.254 11 Q C -0.442 175.560 176.000 0.003 0.000 0.932 11 Q CA -0.081 55.723 55.803 0.003 0.000 0.902 11 Q CB 1.200 29.941 28.738 0.005 0.000 1.203 11 Q HN 0.558 nan 8.270 nan 0.000 0.415 12 L N 1.569 122.795 121.223 0.004 0.000 2.440 12 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 12 L C 0.055 176.929 176.870 0.008 0.000 1.072 12 L CA -1.112 53.731 54.840 0.004 0.000 0.798 12 L CB 0.993 43.053 42.059 0.002 0.000 1.307 12 L HN 0.436 nan 8.230 nan 0.000 0.475 13 Q N 1.963 121.767 119.800 0.007 0.000 2.278 13 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 13 Q C -2.261 173.750 176.000 0.018 0.000 0.928 13 Q CA -1.882 53.929 55.803 0.013 0.000 0.932 13 Q CB 1.451 30.197 28.738 0.013 0.000 1.221 13 Q HN 0.225 nan 8.270 nan 0.000 0.434 14 P HA -0.103 nan 4.420 nan 0.000 0.266 14 P C -0.138 177.192 177.300 0.049 0.000 1.195 14 P CA -0.182 62.940 63.100 0.036 0.000 0.768 14 P CB 0.679 32.401 31.700 0.037 0.000 0.838 15 D N 2.177 122.616 120.400 0.065 0.000 2.506 15 D HA -0.080 4.560 4.640 -0.000 0.000 0.234 15 D C 1.192 177.568 176.300 0.126 0.000 1.143 15 D CA -0.003 54.062 54.000 0.108 0.000 0.871 15 D CB 0.503 41.394 40.800 0.151 0.000 1.190 15 D HN 0.074 nan 8.370 nan 0.000 0.459 16 L N 3.713 125.024 121.223 0.145 0.000 2.313 16 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 16 L C 1.936 178.836 176.870 0.049 0.000 1.119 16 L CA 0.550 55.442 54.840 0.087 0.000 0.809 16 L CB -0.839 41.267 42.059 0.078 0.000 0.933 16 L HN 0.403 nan 8.230 nan 0.000 0.449 17 V N -2.613 117.374 119.914 0.122 0.000 3.263 17 V HA -0.052 4.068 4.120 -0.000 0.000 0.248 17 V C 1.210 177.222 176.094 -0.136 0.000 1.145 17 V CA 0.645 62.925 62.300 -0.033 0.000 1.107 17 V CB -0.121 31.659 31.823 -0.073 0.000 0.797 17 V HN 0.264 nan 8.190 nan 0.000 0.467 18 Y N -0.054 120.291 120.300 0.075 0.000 2.563 18 Y HA 0.515 5.065 4.550 -0.000 0.000 0.250 18 Y C 1.783 177.706 175.900 0.040 0.000 1.126 18 Y CA -0.156 57.979 58.100 0.057 0.000 1.231 18 Y CB 0.405 38.910 38.460 0.075 0.000 1.288 18 Y HN 0.214 nan 8.280 nan 0.000 0.537 19 G N 1.461 110.355 108.800 0.158 0.000 2.379 19 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.297 19 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.297 19 G C -0.319 174.642 174.900 0.101 0.000 1.004 19 G CA 0.899 46.057 45.100 0.098 0.000 0.921 19 G HN 0.372 nan 8.290 nan 0.000 0.511 20 D N -0.592 119.877 120.400 0.116 0.000 2.391 20 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 20 D C 1.729 178.052 176.300 0.039 0.000 1.069 20 D CA 0.014 54.063 54.000 0.080 0.000 0.831 20 D CB 1.916 42.765 40.800 0.082 0.000 1.204 20 D HN 0.296 nan 8.370 nan 0.000 0.503 21 V N 2.884 122.823 119.914 0.041 0.000 2.453 21 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 21 V C 2.373 178.484 176.094 0.030 0.000 1.048 21 V CA 0.712 63.028 62.300 0.027 0.000 1.049 21 V CB -0.779 31.062 31.823 0.030 0.000 0.672 21 V HN 0.500 nan 8.190 nan 0.000 0.457 22 L N 0.533 121.797 121.223 0.068 0.000 2.042 22 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 22 L C 2.471 179.425 176.870 0.140 0.000 1.076 22 L CA 2.111 57.035 54.840 0.140 0.000 0.749 22 L CB -0.594 41.595 42.059 0.217 0.000 0.893 22 L HN 0.185 nan 8.230 nan 0.000 0.432 23 V N -0.915 118.958 119.914 -0.067 0.000 2.295 23 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 23 V C 2.473 178.346 176.094 -0.368 0.000 1.049 23 V CA 2.272 64.266 62.300 -0.511 0.000 1.024 23 V CB -1.082 30.374 31.823 -0.611 0.000 0.648 23 V HN 0.542 nan 8.190 nan 0.000 0.447 24 T N 0.370 114.814 114.554 -0.182 0.000 2.684 24 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 24 T C 2.075 176.726 174.700 -0.082 0.000 1.036 24 T CA 1.763 63.788 62.100 -0.125 0.000 1.148 24 T CB -0.541 68.298 68.868 -0.048 0.000 0.863 24 T HN 0.586 nan 8.240 nan 0.000 0.436 25 A N 1.286 124.094 122.820 -0.021 0.000 1.869 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 25 A C 2.030 179.627 177.584 0.022 0.000 1.203 25 A CA 2.053 54.097 52.037 0.012 0.000 0.638 25 A CB -1.302 17.731 19.000 0.055 0.000 0.831 25 A HN 0.493 nan 8.150 nan 0.000 0.450 26 F N 0.596 120.498 119.950 -0.080 0.000 2.091 26 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 26 F C 2.120 177.804 175.800 -0.193 0.000 1.103 26 F CA 1.809 59.767 58.000 -0.070 0.000 1.228 26 F CB -0.092 38.941 39.000 0.055 0.000 0.984 26 F HN 0.176 nan 8.300 nan 0.000 0.477 27 I N 0.734 121.226 120.570 -0.131 0.000 2.151 27 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 27 I C 2.040 178.072 176.117 -0.143 0.000 1.080 27 I CA 1.590 62.767 61.300 -0.205 0.000 1.339 27 I CB -1.467 36.375 38.000 -0.263 0.000 1.039 27 I HN 0.282 nan 8.210 nan 0.000 0.409 28 N N 1.158 119.788 118.700 -0.116 0.000 2.084 28 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 28 N C 1.661 177.100 175.510 -0.118 0.000 1.030 28 N CA 1.078 54.072 53.050 -0.092 0.000 0.849 28 N CB -0.329 38.118 38.487 -0.067 0.000 1.012 28 N HN 0.312 nan 8.380 nan 0.000 0.423 29 K N 1.036 121.336 120.400 -0.167 0.000 2.360 29 K HA 0.037 4.357 4.320 -0.000 0.000 0.201 29 K C 1.969 178.433 176.600 -0.227 0.000 1.046 29 K CA 0.332 56.498 56.287 -0.202 0.000 0.945 29 K CB -0.143 32.199 32.500 -0.262 0.000 0.750 29 K HN 0.355 nan 8.250 nan 0.000 0.464 30 I N 0.132 120.557 120.570 -0.242 0.000 2.585 30 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 30 I C 1.521 177.585 176.117 -0.088 0.000 1.129 30 I CA -0.100 61.096 61.300 -0.173 0.000 1.455 30 I CB 0.017 37.943 38.000 -0.124 0.000 1.111 30 I HN 0.159 nan 8.210 nan 0.000 0.433 31 M N 1.759 121.312 119.600 -0.078 0.000 2.243 31 M HA 0.002 4.482 4.480 -0.000 0.000 0.309 31 M C -0.303 175.974 176.300 -0.039 0.000 1.050 31 M CA 1.368 56.641 55.300 -0.046 0.000 1.139 31 M CB 0.401 32.975 32.600 -0.043 0.000 1.457 31 M HN 0.093 nan 8.290 nan 0.000 0.440 32 R N 1.578 122.064 120.500 -0.024 0.000 2.668 32 R HA 0.211 4.551 4.340 -0.000 0.000 0.272 32 R C -1.018 175.275 176.300 -0.012 0.000 1.019 32 R CA -0.893 55.196 56.100 -0.019 0.000 0.894 32 R CB 1.284 31.576 30.300 -0.014 0.000 1.228 32 R HN 0.849 nan 8.270 nan 0.000 0.460 33 D N 1.107 121.500 120.400 -0.011 0.000 2.739 33 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 33 D C 0.836 177.132 176.300 -0.006 0.000 1.167 33 D CA 1.885 55.881 54.000 -0.007 0.000 0.640 33 D CB -1.058 39.740 40.800 -0.004 0.000 1.045 33 D HN 1.075 nan 8.370 nan 0.000 0.421 34 G N -0.049 108.745 108.800 -0.010 0.000 2.212 34 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.267 34 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.267 34 G C 0.545 175.443 174.900 -0.003 0.000 1.002 34 G CA 0.763 45.858 45.100 -0.008 0.000 0.729 34 G HN 0.527 nan 8.290 nan 0.000 0.517 35 K N 0.028 120.427 120.400 -0.002 0.000 3.322 35 K HA 0.183 4.503 4.320 -0.000 0.000 0.291 35 K C 1.853 178.458 176.600 0.008 0.000 1.131 35 K CA 0.284 56.574 56.287 0.005 0.000 1.185 35 K CB 0.195 32.699 32.500 0.006 0.000 1.338 35 K HN 0.298 nan 8.250 nan 0.000 0.380 36 K N 1.593 121.996 120.400 0.006 0.000 2.184 36 K HA -0.318 4.002 4.320 -0.000 0.000 0.210 36 K C 1.437 178.052 176.600 0.025 0.000 1.048 36 K CA 1.809 58.101 56.287 0.008 0.000 0.931 36 K CB -0.130 32.375 32.500 0.009 0.000 0.718 36 K HN 0.373 nan 8.250 nan 0.000 0.465 37 N N -0.479 118.241 118.700 0.033 0.000 2.047 37 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 37 N C 1.710 177.254 175.510 0.057 0.000 1.055 37 N CA 1.380 54.462 53.050 0.053 0.000 0.847 37 N CB -0.246 38.269 38.487 0.046 0.000 1.038 37 N HN 0.185 nan 8.380 nan 0.000 0.427 38 L N 1.759 123.008 121.223 0.043 0.000 2.085 38 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 38 L C 2.147 179.044 176.870 0.045 0.000 1.080 38 L CA 2.182 57.047 54.840 0.041 0.000 0.776 38 L CB -1.260 40.815 42.059 0.027 0.000 0.891 38 L HN 0.266 nan 8.230 nan 0.000 0.437 39 A N -0.294 122.544 122.820 0.031 0.000 1.829 39 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 39 A C 2.520 180.125 177.584 0.035 0.000 1.207 39 A CA 2.723 54.773 52.037 0.021 0.000 0.622 39 A CB -1.579 17.416 19.000 -0.007 0.000 0.846 39 A HN 0.713 nan 8.150 nan 0.000 0.447 40 A N -0.167 122.669 122.820 0.028 0.000 1.896 40 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 40 A C 2.243 179.884 177.584 0.096 0.000 1.206 40 A CA 2.821 54.869 52.037 0.017 0.000 0.647 40 A CB -0.798 18.284 19.000 0.136 0.000 0.828 40 A HN 0.665 nan 8.150 nan 0.000 0.455 41 R N -0.185 120.419 120.500 0.174 0.000 2.154 41 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 41 R C 2.040 178.432 176.300 0.153 0.000 1.121 41 R CA 2.398 58.618 56.100 0.200 0.000 0.915 41 R CB -0.691 29.684 30.300 0.126 0.000 0.856 41 R HN 0.542 nan 8.270 nan 0.000 0.431 42 I N 0.162 120.793 120.570 0.101 0.000 2.093 42 I HA -0.394 3.776 4.170 -0.000 0.000 0.239 42 I C 2.385 178.554 176.117 0.088 0.000 1.026 42 I CA 2.079 63.429 61.300 0.084 0.000 1.295 42 I CB -0.664 37.384 38.000 0.080 0.000 1.007 42 I HN 0.284 nan 8.210 nan 0.000 0.401 43 F N 1.230 121.139 119.950 -0.068 0.000 2.027 43 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 43 F C 2.516 178.241 175.800 -0.126 0.000 1.129 43 F CA 1.885 59.801 58.000 -0.140 0.000 1.195 43 F CB -1.047 37.743 39.000 -0.350 0.000 0.960 43 F HN 0.007 nan 8.300 nan 0.000 0.485 44 Y N 0.418 120.718 120.300 -0.000 0.000 2.114 44 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 44 Y C 2.512 178.337 175.900 -0.125 0.000 1.165 44 Y CA 1.105 59.147 58.100 -0.097 0.000 1.148 44 Y CB -0.812 37.697 38.460 0.082 0.000 0.972 44 Y HN 0.109 nan 8.280 nan 0.000 0.504 45 D N 0.069 120.530 120.400 0.102 0.000 2.116 45 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 45 D C 2.171 178.451 176.300 -0.033 0.000 0.998 45 D CA 1.601 55.624 54.000 0.038 0.000 0.836 45 D CB -0.586 40.238 40.800 0.040 0.000 0.951 45 D HN 0.375 nan 8.370 nan 0.000 0.449 46 A N -0.237 122.532 122.820 -0.086 0.000 2.119 46 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 46 A C 2.308 179.765 177.584 -0.212 0.000 1.153 46 A CA 0.887 52.851 52.037 -0.122 0.000 0.692 46 A CB -0.767 18.176 19.000 -0.095 0.000 0.799 46 A HN 0.407 nan 8.150 nan 0.000 0.458 47 C N -1.158 117.942 119.300 -0.334 0.000 2.485 47 C HA 0.127 4.587 4.460 -0.000 0.000 0.278 47 C C 2.497 177.409 174.990 -0.129 0.000 1.356 47 C CA 1.135 59.916 59.018 -0.396 0.000 1.747 47 C CB -0.750 26.644 27.740 -0.576 0.000 2.001 47 C HN 0.512 nan 8.230 nan 0.000 0.501 48 K N 0.724 121.090 120.400 -0.056 0.000 2.243 48 K HA 0.236 4.556 4.320 -0.000 0.000 0.201 48 K C 1.562 178.160 176.600 -0.005 0.000 1.051 48 K CA 0.901 57.185 56.287 -0.004 0.000 0.970 48 K CB -0.271 32.238 32.500 0.015 0.000 0.755 48 K HN 0.508 nan 8.250 nan 0.000 0.465 49 I N 0.660 121.221 120.570 -0.016 0.000 2.439 49 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 49 I C 1.189 177.322 176.117 0.027 0.000 1.139 49 I CA 0.647 61.953 61.300 0.010 0.000 1.438 49 I CB -0.204 37.798 38.000 0.004 0.000 1.085 49 I HN 0.054 nan 8.210 nan 0.000 0.427 50 I N 0.163 120.737 120.570 0.006 0.000 2.676 50 I HA -0.182 3.988 4.170 -0.000 0.000 0.259 50 I C 2.451 178.578 176.117 0.016 0.000 1.194 50 I CA 1.191 62.501 61.300 0.017 0.000 1.473 50 I CB -1.261 36.734 38.000 -0.008 0.000 1.096 50 I HN 0.352 nan 8.210 nan 0.000 0.443 51 Q N 0.943 120.750 119.800 0.013 0.000 2.008 51 Q HA -0.157 4.183 4.340 -0.000 0.000 0.196 51 Q C 2.058 178.069 176.000 0.018 0.000 0.973 51 Q CA 1.168 56.983 55.803 0.019 0.000 0.826 51 Q CB -0.168 28.584 28.738 0.023 0.000 0.894 51 Q HN 0.542 nan 8.270 nan 0.000 0.439 52 E N 0.400 120.611 120.200 0.018 0.000 2.401 52 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 52 E C 1.281 177.893 176.600 0.020 0.000 1.023 52 E CA 0.832 57.243 56.400 0.018 0.000 0.859 52 E CB 0.213 29.924 29.700 0.019 0.000 0.780 52 E HN 0.022 nan 8.360 nan 0.000 0.523 53 K N -0.668 119.746 120.400 0.023 0.000 2.402 53 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 53 K C -0.779 175.828 176.600 0.012 0.000 1.077 53 K CA 0.187 56.486 56.287 0.020 0.000 1.051 53 K CB 1.105 33.625 32.500 0.034 0.000 0.907 53 K HN -0.137 nan 8.250 nan 0.000 0.554 54 T N -0.913 113.649 114.554 0.014 0.000 2.991 54 T HA 0.207 4.557 4.350 -0.000 0.000 0.303 54 T C 0.586 175.294 174.700 0.014 0.000 1.015 54 T CA -0.623 61.484 62.100 0.011 0.000 1.007 54 T CB 1.729 70.605 68.868 0.013 0.000 1.034 54 T HN 0.149 nan 8.240 nan 0.000 0.446 55 G N 2.019 110.826 108.800 0.011 0.000 2.479 55 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.220 55 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.220 55 G C 0.509 175.420 174.900 0.018 0.000 1.115 55 G CA 0.709 45.817 45.100 0.013 0.000 0.757 55 G HN 0.665 nan 8.290 nan 0.000 0.560 56 Q N 0.411 120.222 119.800 0.020 0.000 2.382 56 Q HA 0.324 4.664 4.340 -0.000 0.000 0.229 56 Q C -0.275 175.746 176.000 0.036 0.000 1.006 56 Q CA -0.276 55.543 55.803 0.026 0.000 0.916 56 Q CB 0.916 29.669 28.738 0.024 0.000 1.235 56 Q HN 0.438 nan 8.270 nan 0.000 0.512 57 E N 1.985 122.215 120.200 0.049 0.000 2.390 57 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 57 E C -1.641 175.001 176.600 0.070 0.000 1.076 57 E CA -1.487 54.957 56.400 0.073 0.000 0.905 57 E CB 0.353 30.113 29.700 0.099 0.000 0.984 57 E HN 0.439 nan 8.360 nan 0.000 0.427 58 P HA -0.158 nan 4.420 nan 0.000 0.213 58 P C 1.595 178.904 177.300 0.016 0.000 1.169 58 P CA 0.817 63.928 63.100 0.019 0.000 0.885 58 P CB 0.098 31.788 31.700 -0.016 0.000 0.779 59 L N 0.112 121.328 121.223 -0.011 0.000 2.137 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 59 L C 2.534 179.475 176.870 0.117 0.000 1.085 59 L CA 2.006 56.831 54.840 -0.024 0.000 0.760 59 L CB -1.047 41.022 42.059 0.016 0.000 0.893 59 L HN -0.147 nan 8.230 nan 0.000 0.434 60 K N -1.434 119.026 120.400 0.099 0.000 1.985 60 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 60 K C 1.890 178.528 176.600 0.063 0.000 1.047 60 K CA 1.736 58.071 56.287 0.079 0.000 0.932 60 K CB -0.332 32.206 32.500 0.062 0.000 0.716 60 K HN 0.224 nan 8.250 nan 0.000 0.439 61 V N 1.405 121.352 119.914 0.056 0.000 2.594 61 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 61 V C 1.877 177.993 176.094 0.036 0.000 1.069 61 V CA 1.476 63.797 62.300 0.035 0.000 1.082 61 V CB -0.568 31.272 31.823 0.028 0.000 0.680 61 V HN 0.241 nan 8.190 nan 0.000 0.469 62 F N 1.515 121.413 119.950 -0.088 0.000 1.999 62 F HA -0.138 4.389 4.527 -0.000 0.000 0.293 62 F C 2.454 178.200 175.800 -0.091 0.000 1.173 62 F CA 1.902 59.825 58.000 -0.128 0.000 1.162 62 F CB -0.573 38.339 39.000 -0.146 0.000 0.981 62 F HN -0.077 nan 8.300 nan 0.000 0.479 63 K N -0.349 120.009 120.400 -0.069 0.000 2.144 63 K HA -0.329 3.991 4.320 -0.000 0.000 0.209 63 K C 2.085 178.592 176.600 -0.155 0.000 1.047 63 K CA 2.024 58.223 56.287 -0.147 0.000 0.927 63 K CB -0.413 32.113 32.500 0.042 0.000 0.716 63 K HN 0.356 nan 8.250 nan 0.000 0.454 64 Q N 0.766 120.513 119.800 -0.088 0.000 2.046 64 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 64 Q C 1.919 177.866 176.000 -0.088 0.000 0.975 64 Q CA 1.858 57.623 55.803 -0.063 0.000 0.836 64 Q CB -0.306 28.417 28.738 -0.025 0.000 0.896 64 Q HN 0.285 nan 8.270 nan 0.000 0.428 65 A N -0.298 122.450 122.820 -0.120 0.000 1.883 65 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 65 A C 2.272 179.782 177.584 -0.124 0.000 1.186 65 A CA 1.846 53.821 52.037 -0.104 0.000 0.624 65 A CB -1.028 17.909 19.000 -0.105 0.000 0.822 65 A HN 0.273 nan 8.150 nan 0.000 0.444 66 V N 0.148 119.908 119.914 -0.257 0.000 2.223 66 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 66 V C 2.570 178.606 176.094 -0.097 0.000 1.045 66 V CA 2.450 64.623 62.300 -0.213 0.000 1.000 66 V CB -0.939 30.653 31.823 -0.384 0.000 0.635 66 V HN 0.749 nan 8.190 nan 0.000 0.445 67 E N 0.755 120.894 120.200 -0.102 0.000 2.284 67 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 67 E C 1.877 178.466 176.600 -0.018 0.000 1.008 67 E CA 1.628 57.999 56.400 -0.047 0.000 0.829 67 E CB -0.409 29.265 29.700 -0.042 0.000 0.744 67 E HN 0.549 nan 8.360 nan 0.000 0.491 68 N N -0.835 117.853 118.700 -0.020 0.000 2.416 68 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 68 N C 0.830 176.357 175.510 0.029 0.000 1.036 68 N CA 0.883 53.933 53.050 0.000 0.000 0.901 68 N CB 0.436 38.918 38.487 -0.007 0.000 0.976 68 N HN 0.118 nan 8.380 nan 0.000 0.444 69 V N 0.668 120.614 119.914 0.054 0.000 3.647 69 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 69 V C 0.436 176.652 176.094 0.204 0.000 1.314 69 V CA 0.163 62.541 62.300 0.130 0.000 1.125 69 V CB -0.129 31.799 31.823 0.175 0.000 0.907 69 V HN 0.055 nan 8.190 nan 0.000 0.434 70 K N 3.514 123.985 120.400 0.117 0.000 2.378 70 K HA 0.193 4.513 4.320 -0.000 0.000 0.288 70 K C -2.385 174.295 176.600 0.132 0.000 1.057 70 K CA -1.329 55.023 56.287 0.109 0.000 0.971 70 K CB 0.562 33.085 32.500 0.038 0.000 0.975 70 K HN 0.181 nan 8.250 nan 0.000 0.475 71 P HA 0.082 nan 4.420 nan 0.000 0.276 71 P C -0.564 176.790 177.300 0.091 0.000 1.264 71 P CA -0.157 63.054 63.100 0.186 0.000 0.769 71 P CB 0.847 32.745 31.700 0.331 0.000 0.840 72 R N 2.520 123.056 120.500 0.059 0.000 2.313 72 R HA 0.268 4.608 4.340 -0.000 0.000 0.199 72 R C 0.838 177.150 176.300 0.020 0.000 0.958 72 R CA 0.459 56.577 56.100 0.029 0.000 1.047 72 R CB -0.121 30.190 30.300 0.018 0.000 0.955 72 R HN 0.479 nan 8.270 nan 0.000 0.481 73 M N 0.873 120.492 119.600 0.033 0.000 2.342 73 M HA 0.083 4.563 4.480 -0.000 0.000 0.276 73 M C -1.861 174.459 176.300 0.034 0.000 1.054 73 M CA -0.382 54.928 55.300 0.016 0.000 0.930 73 M CB 1.766 34.364 32.600 -0.003 0.000 1.929 73 M HN 0.074 nan 8.290 nan 0.000 0.492 74 E N 2.562 122.779 120.200 0.028 0.000 2.393 74 E HA 0.696 5.046 4.350 -0.000 0.000 0.265 74 E C -1.584 175.029 176.600 0.022 0.000 0.941 74 E CA -1.159 55.271 56.400 0.050 0.000 0.801 74 E CB 2.551 32.304 29.700 0.088 0.000 1.313 74 E HN 0.464 nan 8.360 nan 0.000 0.435 75 V N 1.331 121.271 119.914 0.044 0.000 2.294 75 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 75 V C -0.665 175.471 176.094 0.070 0.000 1.027 75 V CA -0.521 61.805 62.300 0.043 0.000 0.823 75 V CB 0.500 32.355 31.823 0.053 0.000 1.030 75 V HN 0.681 nan 8.190 nan 0.000 0.457 76 R N 4.903 125.438 120.500 0.058 0.000 2.565 76 R HA 0.333 4.673 4.340 -0.000 0.000 0.286 76 R C 0.387 176.799 176.300 0.187 0.000 1.256 76 R CA -0.027 56.145 56.100 0.121 0.000 1.238 76 R CB 0.576 30.955 30.300 0.133 0.000 1.153 76 R HN 0.843 nan 8.270 nan 0.000 0.553 77 S N 2.451 118.255 115.700 0.173 0.000 2.593 77 S HA -0.033 4.437 4.470 -0.000 0.000 0.300 77 S C -0.255 174.476 174.600 0.219 0.000 1.267 77 S CA 0.322 58.637 58.200 0.191 0.000 1.065 77 S CB 0.258 63.547 63.200 0.148 0.000 0.807 77 S HN 0.482 nan 8.310 nan 0.000 0.499 78 R N 3.676 124.319 120.500 0.238 0.000 2.510 78 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 78 R C -0.672 175.686 176.300 0.098 0.000 1.084 78 R CA -0.793 55.425 56.100 0.197 0.000 0.934 78 R CB 1.266 31.800 30.300 0.389 0.000 1.201 78 R HN 0.968 nan 8.270 nan 0.000 0.431 79 R N 1.383 121.877 120.500 -0.010 0.000 2.615 79 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 79 R C 0.047 176.248 176.300 -0.165 0.000 1.081 79 R CA -0.427 55.602 56.100 -0.119 0.000 1.154 79 R CB 0.804 31.029 30.300 -0.124 0.000 1.063 79 R HN 0.244 nan 8.270 nan 0.000 0.519 80 V N -1.806 117.958 119.914 -0.250 0.000 2.793 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.361 80 V C 0.224 176.195 176.094 -0.206 0.000 1.298 80 V CA -0.200 61.953 62.300 -0.245 0.000 1.343 80 V CB 0.091 31.704 31.823 -0.350 0.000 1.410 80 V HN 1.222 nan 8.190 nan 0.000 0.656 81 G N -0.014 108.681 108.800 -0.175 0.000 3.273 81 G HA2 0.363 4.322 3.960 -0.000 0.000 0.325 81 G HA3 0.363 4.322 3.960 -0.000 0.000 0.325 81 G C 0.989 175.805 174.900 -0.140 0.000 0.960 81 G CA 0.358 45.377 45.100 -0.133 0.000 0.808 81 G HN 2.405 nan 8.290 nan 0.000 0.387 82 G N -0.152 108.569 108.800 -0.132 0.000 2.278 82 G HA2 0.485 4.445 3.960 -0.000 0.000 0.210 82 G HA3 0.485 4.445 3.960 -0.000 0.000 0.210 82 G C 0.696 175.501 174.900 -0.159 0.000 1.000 82 G CA 1.191 46.222 45.100 -0.114 0.000 0.635 82 G HN 3.073 nan 8.290 nan 0.000 0.495 83 A N -0.808 121.846 122.820 -0.276 0.000 2.522 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 83 A C -1.564 175.725 177.584 -0.492 0.000 1.001 83 A CA -0.224 51.599 52.037 -0.355 0.000 0.642 83 A CB 0.211 18.959 19.000 -0.420 0.000 1.326 83 A HN 0.656 nan 8.150 nan 0.000 0.435 84 N N 0.784 119.292 118.700 -0.319 0.000 2.400 84 N HA 0.519 5.259 4.740 -0.000 0.000 0.288 84 N C -1.593 173.908 175.510 -0.014 0.000 1.024 84 N CA 0.150 53.095 53.050 -0.176 0.000 0.894 84 N CB 1.126 39.594 38.487 -0.032 0.000 1.173 84 N HN 0.605 nan 8.380 nan 0.000 0.487 85 Y N 0.433 120.743 120.300 0.017 0.000 2.341 85 Y HA 0.165 4.715 4.550 -0.000 0.000 0.338 85 Y C 0.425 176.395 175.900 0.117 0.000 0.965 85 Y CA -1.205 56.897 58.100 0.004 0.000 1.108 85 Y CB 1.844 40.183 38.460 -0.201 0.000 1.180 85 Y HN 0.147 nan 8.280 nan 0.000 0.458 86 Q N 3.615 123.620 119.800 0.342 0.000 2.283 86 Q HA 0.071 4.411 4.340 -0.000 0.000 0.269 86 Q C -0.594 175.557 176.000 0.251 0.000 1.187 86 Q CA 0.071 56.022 55.803 0.247 0.000 0.922 86 Q CB 0.394 29.248 28.738 0.193 0.000 1.323 86 Q HN 0.368 nan 8.270 nan 0.000 0.432 87 V N 6.577 126.607 119.914 0.192 0.000 2.383 87 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 87 V C -1.817 174.272 176.094 -0.009 0.000 1.036 87 V CA -1.766 60.601 62.300 0.111 0.000 0.889 87 V CB 1.289 33.180 31.823 0.113 0.000 0.985 87 V HN 0.561 nan 8.190 nan 0.000 0.459 88 P HA 0.330 nan 4.420 nan 0.000 0.276 88 P C -0.897 176.328 177.300 -0.124 0.000 1.230 88 P CA -0.081 62.980 63.100 -0.065 0.000 0.776 88 P CB 0.997 32.659 31.700 -0.063 0.000 0.888 89 M N 0.988 120.516 119.600 -0.120 0.000 2.465 89 M HA 0.267 4.747 4.480 -0.000 0.000 0.284 89 M C 0.184 176.429 176.300 -0.091 0.000 1.212 89 M CA -0.807 54.397 55.300 -0.160 0.000 0.910 89 M CB 2.935 35.372 32.600 -0.272 0.000 1.725 89 M HN 0.287 nan 8.290 nan 0.000 0.477 90 E N 0.845 120.995 120.200 -0.083 0.000 2.442 90 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 90 E C -0.970 175.611 176.600 -0.032 0.000 1.148 90 E CA -0.044 56.329 56.400 -0.044 0.000 0.976 90 E CB 0.791 30.468 29.700 -0.037 0.000 0.967 90 E HN 0.282 nan 8.360 nan 0.000 0.454 91 V N 1.827 121.733 119.914 -0.013 0.000 2.384 91 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 91 V C 0.213 176.302 176.094 -0.007 0.000 1.020 91 V CA -0.636 61.660 62.300 -0.006 0.000 0.850 91 V CB 1.530 33.356 31.823 0.005 0.000 0.987 91 V HN 0.666 nan 8.190 nan 0.000 0.436 92 S N 8.027 123.723 115.700 -0.006 0.000 2.575 92 S HA 0.065 4.535 4.470 -0.000 0.000 0.295 92 S C -0.486 174.106 174.600 -0.013 0.000 1.267 92 S CA -0.481 57.717 58.200 -0.004 0.000 1.074 92 S CB 0.708 63.910 63.200 0.002 0.000 0.829 92 S HN 0.698 nan 8.310 nan 0.000 0.497 93 P HA -0.237 nan 4.420 nan 0.000 0.216 93 P C 1.467 178.755 177.300 -0.020 0.000 1.154 93 P CA 1.338 64.431 63.100 -0.011 0.000 0.865 93 P CB 0.010 31.707 31.700 -0.005 0.000 0.789 94 R N 0.840 121.329 120.500 -0.018 0.000 2.082 94 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 94 R C 2.636 178.908 176.300 -0.047 0.000 1.136 94 R CA 2.073 58.158 56.100 -0.025 0.000 0.935 94 R CB -1.392 28.898 30.300 -0.017 0.000 0.842 94 R HN -0.017 nan 8.270 nan 0.000 0.430 95 R N 0.103 120.573 120.500 -0.050 0.000 2.091 95 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 95 R C 2.331 178.557 176.300 -0.124 0.000 1.136 95 R CA 2.109 58.159 56.100 -0.083 0.000 0.959 95 R CB -0.247 30.015 30.300 -0.062 0.000 0.856 95 R HN 0.496 nan 8.270 nan 0.000 0.437 96 Q N 0.229 119.977 119.800 -0.087 0.000 2.012 96 Q HA -0.344 3.996 4.340 -0.000 0.000 0.211 96 Q C 2.240 178.170 176.000 -0.118 0.000 1.009 96 Q CA 2.488 58.238 55.803 -0.087 0.000 0.866 96 Q CB -0.310 28.407 28.738 -0.035 0.000 0.945 96 Q HN 0.514 nan 8.270 nan 0.000 0.414 97 Q N 0.303 120.055 119.800 -0.079 0.000 1.985 97 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 97 Q C 2.175 178.109 176.000 -0.110 0.000 0.996 97 Q CA 2.212 57.973 55.803 -0.069 0.000 0.851 97 Q CB -0.121 28.595 28.738 -0.037 0.000 0.921 97 Q HN 0.259 nan 8.270 nan 0.000 0.418 98 S N 0.994 116.622 115.700 -0.121 0.000 2.381 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 98 S C 1.927 176.367 174.600 -0.266 0.000 1.052 98 S CA 1.817 59.925 58.200 -0.153 0.000 1.068 98 S CB -0.514 62.602 63.200 -0.141 0.000 0.918 98 S HN 0.386 nan 8.310 nan 0.000 0.448 99 L N 0.863 121.840 121.223 -0.410 0.000 2.056 99 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 99 L C 2.822 179.251 176.870 -0.736 0.000 1.078 99 L CA 1.031 55.357 54.840 -0.857 0.000 0.749 99 L CB -0.887 40.482 42.059 -1.149 0.000 0.901 99 L HN 0.346 nan 8.230 nan 0.000 0.433 100 A N 0.817 123.445 122.820 -0.320 0.000 1.842 100 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 100 A C 2.223 179.836 177.584 0.048 0.000 1.206 100 A CA 1.871 53.897 52.037 -0.017 0.000 0.630 100 A CB -1.048 17.947 19.000 -0.008 0.000 0.839 100 A HN 0.325 nan 8.150 nan 0.000 0.447 101 L N -1.228 120.008 121.223 0.021 0.000 1.990 101 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 101 L C 2.853 179.715 176.870 -0.014 0.000 1.072 101 L CA 2.147 57.049 54.840 0.104 0.000 0.755 101 L CB -0.731 41.394 42.059 0.111 0.000 0.889 101 L HN 0.532 nan 8.230 nan 0.000 0.432 102 R N -0.339 120.096 120.500 -0.110 0.000 2.115 102 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 102 R C 2.303 178.626 176.300 0.038 0.000 1.133 102 R CA 2.375 58.405 56.100 -0.117 0.000 0.935 102 R CB -0.366 29.806 30.300 -0.214 0.000 0.853 102 R HN 0.337 nan 8.270 nan 0.000 0.433 103 W N 0.983 122.276 121.300 -0.011 0.000 2.318 103 W HA -0.197 4.463 4.660 -0.000 0.000 0.313 103 W C 2.177 178.706 176.519 0.018 0.000 1.221 103 W CA 0.957 58.303 57.345 0.002 0.000 1.266 103 W CB -1.122 28.344 29.460 0.009 0.000 1.150 103 W HN 0.206 nan 8.180 nan 0.000 0.496 104 L N -0.365 121.032 121.223 0.290 0.000 1.997 104 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 104 L C 2.256 179.228 176.870 0.170 0.000 1.074 104 L CA 1.575 56.562 54.840 0.245 0.000 0.763 104 L CB -1.700 40.585 42.059 0.376 0.000 0.890 104 L HN -0.211 nan 8.230 nan 0.000 0.434 105 V N -0.601 119.345 119.914 0.055 0.000 2.407 105 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 105 V C 2.504 178.615 176.094 0.029 0.000 1.055 105 V CA 1.671 63.954 62.300 -0.029 0.000 1.049 105 V CB -0.650 31.059 31.823 -0.191 0.000 0.662 105 V HN 0.495 nan 8.190 nan 0.000 0.455 106 Q N -0.163 119.678 119.800 0.069 0.000 2.050 106 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 106 Q C 2.481 178.518 176.000 0.063 0.000 0.980 106 Q CA 1.862 57.711 55.803 0.076 0.000 0.840 106 Q CB -0.386 28.434 28.738 0.136 0.000 0.898 106 Q HN 0.683 nan 8.270 nan 0.000 0.424 107 A N 1.134 123.999 122.820 0.074 0.000 1.873 107 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 107 A C 2.334 179.952 177.584 0.057 0.000 1.186 107 A CA 1.504 53.572 52.037 0.051 0.000 0.616 107 A CB -0.913 18.117 19.000 0.050 0.000 0.823 107 A HN 0.400 nan 8.150 nan 0.000 0.442 108 A N 0.546 123.414 122.820 0.079 0.000 1.869 108 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 108 A C 1.819 179.434 177.584 0.051 0.000 1.203 108 A CA 1.946 54.032 52.037 0.081 0.000 0.638 108 A CB -0.810 18.256 19.000 0.110 0.000 0.831 108 A HN 0.561 nan 8.150 nan 0.000 0.450 109 N N -0.370 118.354 118.700 0.040 0.000 2.571 109 N HA -0.055 4.685 4.740 -0.000 0.000 0.189 109 N C 1.371 176.895 175.510 0.024 0.000 1.154 109 N CA 0.485 53.551 53.050 0.026 0.000 0.907 109 N CB -0.005 38.492 38.487 0.017 0.000 0.977 109 N HN 0.562 nan 8.380 nan 0.000 0.449 110 Q N 0.212 120.028 119.800 0.028 0.000 2.354 110 Q HA 0.103 4.443 4.340 -0.000 0.000 0.203 110 Q C 0.503 176.516 176.000 0.022 0.000 0.933 110 Q CA 0.189 56.005 55.803 0.021 0.000 0.901 110 Q CB 0.464 29.213 28.738 0.018 0.000 1.007 110 Q HN 0.352 nan 8.270 nan 0.000 0.495 111 R N 1.407 121.925 120.500 0.030 0.000 2.861 111 R HA -0.040 4.300 4.340 -0.000 0.000 0.268 111 R C -1.240 175.076 176.300 0.027 0.000 1.027 111 R CA -0.585 55.536 56.100 0.035 0.000 1.163 111 R CB -0.140 30.189 30.300 0.048 0.000 1.060 111 R HN 0.054 nan 8.270 nan 0.000 0.483 112 P HA -0.105 nan 4.420 nan 0.000 0.215 112 P C -0.582 176.731 177.300 0.021 0.000 1.160 112 P CA 0.803 63.918 63.100 0.026 0.000 0.869 112 P CB -0.143 31.575 31.700 0.030 0.000 0.782 113 E N 2.339 122.554 120.200 0.026 0.000 2.966 113 E HA -0.168 4.182 4.350 -0.000 0.000 0.254 113 E C 0.908 177.506 176.600 -0.004 0.000 0.923 113 E CA 0.410 56.815 56.400 0.008 0.000 0.960 113 E CB 0.072 29.761 29.700 -0.019 0.000 0.901 113 E HN 0.359 nan 8.360 nan 0.000 0.525 114 R N 3.179 123.678 120.500 -0.001 0.000 2.237 114 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 114 R C 0.477 176.773 176.300 -0.007 0.000 1.080 114 R CA 0.671 56.771 56.100 -0.001 0.000 0.995 114 R CB -0.311 29.991 30.300 0.003 0.000 0.875 114 R HN 0.337 nan 8.270 nan 0.000 0.462 115 R N 0.972 121.462 120.500 -0.018 0.000 2.229 115 R HA 0.343 4.683 4.340 -0.000 0.000 0.332 115 R C 0.918 177.202 176.300 -0.027 0.000 0.989 115 R CA 0.104 56.193 56.100 -0.019 0.000 0.842 115 R CB 1.489 31.776 30.300 -0.022 0.000 1.119 115 R HN 0.065 nan 8.270 nan 0.000 0.456 116 A N 3.624 126.438 122.820 -0.009 0.000 1.873 116 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 116 A C 2.207 179.786 177.584 -0.008 0.000 1.269 116 A CA 2.566 54.603 52.037 0.000 0.000 0.671 116 A CB -0.992 18.018 19.000 0.015 0.000 0.842 116 A HN 0.861 nan 8.150 nan 0.000 0.460 117 A N -1.212 121.604 122.820 -0.007 0.000 1.971 117 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 117 A C 2.235 179.772 177.584 -0.078 0.000 1.182 117 A CA 2.410 54.435 52.037 -0.020 0.000 0.649 117 A CB -1.168 17.823 19.000 -0.015 0.000 0.818 117 A HN 0.714 nan 8.150 nan 0.000 0.458 118 V N -0.386 119.454 119.914 -0.124 0.000 2.427 118 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 118 V C 2.590 178.465 176.094 -0.366 0.000 1.051 118 V CA 2.164 64.290 62.300 -0.289 0.000 1.048 118 V CB -0.851 30.820 31.823 -0.253 0.000 0.666 118 V HN 0.534 nan 8.190 nan 0.000 0.456 119 R N -0.133 120.273 120.500 -0.156 0.000 2.061 119 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 119 R C 2.257 178.564 176.300 0.012 0.000 1.140 119 R CA 1.700 57.761 56.100 -0.064 0.000 0.940 119 R CB -0.567 29.729 30.300 -0.006 0.000 0.839 119 R HN 0.380 nan 8.270 nan 0.000 0.429 120 I N 1.310 121.914 120.570 0.058 0.000 2.335 120 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 120 I C 2.509 178.700 176.117 0.123 0.000 1.129 120 I CA 1.485 62.883 61.300 0.164 0.000 1.402 120 I CB -0.661 37.490 38.000 0.253 0.000 1.069 120 I HN 0.191 nan 8.210 nan 0.000 0.424 121 A N 0.209 123.042 122.820 0.022 0.000 1.834 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 121 A C 2.275 179.944 177.584 0.142 0.000 1.203 121 A CA 2.054 54.104 52.037 0.022 0.000 0.621 121 A CB -1.346 17.624 19.000 -0.051 0.000 0.841 121 A HN 0.531 nan 8.150 nan 0.000 0.446 122 H N -1.507 117.582 119.070 0.031 0.000 2.319 122 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 122 H C 2.272 177.623 175.328 0.039 0.000 1.092 122 H CA 1.283 57.347 56.048 0.028 0.000 1.302 122 H CB 0.033 29.809 29.762 0.024 0.000 1.373 122 H HN 0.586 nan 8.280 nan 0.000 0.497 123 E N 1.424 121.735 120.200 0.186 0.000 2.070 123 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 123 E C 2.197 178.870 176.600 0.122 0.000 1.004 123 E CA 1.000 57.483 56.400 0.138 0.000 0.805 123 E CB -0.397 29.389 29.700 0.144 0.000 0.744 123 E HN 0.402 nan 8.360 nan 0.000 0.451 124 L N -0.525 120.777 121.223 0.132 0.000 2.017 124 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 124 L C 2.638 179.541 176.870 0.056 0.000 1.073 124 L CA 1.663 56.557 54.840 0.089 0.000 0.745 124 L CB -0.342 41.767 42.059 0.082 0.000 0.894 124 L HN 0.303 nan 8.230 nan 0.000 0.432 125 M N -0.775 118.867 119.600 0.070 0.000 2.067 125 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 125 M C 1.813 178.127 176.300 0.024 0.000 1.069 125 M CA 1.805 57.130 55.300 0.042 0.000 1.117 125 M CB -0.712 31.915 32.600 0.045 0.000 1.334 125 M HN 0.164 nan 8.290 nan 0.000 0.407 126 D N 0.896 121.316 120.400 0.032 0.000 2.097 126 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 126 D C 2.050 178.359 176.300 0.015 0.000 0.989 126 D CA 1.732 55.742 54.000 0.016 0.000 0.827 126 D CB -0.416 40.398 40.800 0.024 0.000 0.966 126 D HN 0.344 nan 8.370 nan 0.000 0.456 127 A N 1.218 124.055 122.820 0.028 0.000 1.859 127 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 127 A C 2.322 179.908 177.584 0.003 0.000 1.209 127 A CA 3.010 55.059 52.037 0.020 0.000 0.639 127 A CB -1.279 17.740 19.000 0.032 0.000 0.835 127 A HN 0.264 nan 8.150 nan 0.000 0.450 128 A N -0.999 121.818 122.820 -0.004 0.000 2.076 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 128 A C 1.941 179.521 177.584 -0.007 0.000 1.160 128 A CA 1.897 53.926 52.037 -0.012 0.000 0.653 128 A CB -0.502 18.490 19.000 -0.013 0.000 0.801 128 A HN 0.752 nan 8.150 nan 0.000 0.455 129 E N -1.693 118.505 120.200 -0.004 0.000 2.385 129 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 129 E C 1.187 177.782 176.600 -0.007 0.000 1.013 129 E CA 0.680 57.077 56.400 -0.006 0.000 0.866 129 E CB -0.082 29.613 29.700 -0.008 0.000 0.832 129 E HN 0.661 nan 8.360 nan 0.000 0.500 130 G N 1.174 109.970 108.800 -0.006 0.000 2.184 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 130 G C 0.170 175.063 174.900 -0.011 0.000 0.995 130 G CA 0.318 45.413 45.100 -0.008 0.000 0.651 130 G HN 0.407 nan 8.290 nan 0.000 0.511 131 K N -0.302 120.092 120.400 -0.009 0.000 2.380 131 K HA 0.834 5.154 4.320 -0.000 0.000 0.243 131 K C 0.555 177.152 176.600 -0.004 0.000 1.071 131 K CA -0.600 55.681 56.287 -0.011 0.000 0.942 131 K CB 1.617 34.110 32.500 -0.012 0.000 1.324 131 K HN 1.740 nan 8.250 nan 0.000 0.517 132 G N -1.394 107.404 108.800 -0.004 0.000 2.788 132 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 132 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 132 G C 0.548 175.441 174.900 -0.010 0.000 1.147 132 G CA -0.414 44.689 45.100 0.006 0.000 0.755 132 G HN 0.846 nan 8.290 nan 0.000 0.634 133 G N 0.709 109.504 108.800 -0.008 0.000 2.469 133 G HA2 0.145 4.105 3.960 -0.000 0.000 0.219 133 G HA3 0.145 4.105 3.960 -0.000 0.000 0.219 133 G C 2.152 177.011 174.900 -0.068 0.000 1.150 133 G CA 2.933 48.012 45.100 -0.035 0.000 0.763 133 G HN 2.117 nan 8.290 nan 0.000 0.561 134 A N 0.247 123.051 122.820 -0.027 0.000 1.865 134 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 134 A C 2.594 180.123 177.584 -0.091 0.000 1.191 134 A CA 2.095 54.112 52.037 -0.032 0.000 0.623 134 A CB -0.839 18.213 19.000 0.087 0.000 0.826 134 A HN 0.374 nan 8.150 nan 0.000 0.444 135 V N 0.510 120.399 119.914 -0.041 0.000 2.546 135 V HA -0.300 3.820 4.120 -0.000 0.000 0.254 135 V C 2.451 178.482 176.094 -0.106 0.000 1.076 135 V CA 2.432 64.703 62.300 -0.049 0.000 1.087 135 V CB -0.837 30.972 31.823 -0.024 0.000 0.674 135 V HN 0.700 nan 8.190 nan 0.000 0.470 136 K N 0.705 121.028 120.400 -0.127 0.000 1.973 136 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 136 K C 2.271 178.726 176.600 -0.241 0.000 1.045 136 K CA 1.571 57.771 56.287 -0.145 0.000 0.937 136 K CB -0.218 32.211 32.500 -0.119 0.000 0.721 136 K HN 0.327 nan 8.250 nan 0.000 0.438 137 K N 0.950 121.134 120.400 -0.360 0.000 2.144 137 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 137 K C 2.249 178.427 176.600 -0.704 0.000 1.047 137 K CA 1.701 57.635 56.287 -0.589 0.000 0.927 137 K CB -0.140 31.806 32.500 -0.923 0.000 0.716 137 K HN 0.171 nan 8.250 nan 0.000 0.454 138 K N 1.827 121.865 120.400 -0.604 0.000 1.985 138 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 138 K C 1.680 178.183 176.600 -0.160 0.000 1.047 138 K CA 1.820 57.904 56.287 -0.339 0.000 0.932 138 K CB -0.078 32.379 32.500 -0.072 0.000 0.716 138 K HN 0.221 nan 8.250 nan 0.000 0.439 139 E N 0.577 120.699 120.200 -0.129 0.000 2.118 139 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 139 E C 1.769 178.316 176.600 -0.088 0.000 0.992 139 E CA 1.568 57.920 56.400 -0.081 0.000 0.804 139 E CB -0.122 29.536 29.700 -0.070 0.000 0.741 139 E HN 0.404 nan 8.360 nan 0.000 0.458 140 D N 0.223 120.545 120.400 -0.130 0.000 2.097 140 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 140 D C 2.025 178.278 176.300 -0.078 0.000 0.989 140 D CA 0.888 54.823 54.000 -0.108 0.000 0.827 140 D CB -0.146 40.570 40.800 -0.140 0.000 0.966 140 D HN -0.022 nan 8.370 nan 0.000 0.456 141 V N 0.872 120.733 119.914 -0.088 0.000 2.223 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 141 V C 2.212 178.309 176.094 0.004 0.000 1.045 141 V CA 1.752 64.048 62.300 -0.007 0.000 1.000 141 V CB -0.604 31.268 31.823 0.081 0.000 0.635 141 V HN 0.212 nan 8.190 nan 0.000 0.445 142 E N -0.162 120.040 120.200 0.005 0.000 2.169 142 E HA -0.332 4.018 4.350 -0.000 0.000 0.202 142 E C 2.346 178.936 176.600 -0.017 0.000 1.016 142 E CA 1.847 58.248 56.400 0.003 0.000 0.817 142 E CB -0.260 29.441 29.700 0.001 0.000 0.736 142 E HN 0.517 nan 8.360 nan 0.000 0.462 143 R N 0.721 121.204 120.500 -0.029 0.000 2.088 143 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 143 R C 2.393 178.672 176.300 -0.034 0.000 1.136 143 R CA 1.805 57.884 56.100 -0.035 0.000 0.926 143 R CB -0.242 30.033 30.300 -0.041 0.000 0.837 143 R HN 0.106 nan 8.270 nan 0.000 0.429 144 M N 0.557 120.140 119.600 -0.027 0.000 2.110 144 M HA -0.245 4.235 4.480 -0.000 0.000 0.257 144 M C 2.569 178.851 176.300 -0.031 0.000 1.071 144 M CA 2.101 57.387 55.300 -0.024 0.000 1.096 144 M CB -0.672 31.926 32.600 -0.004 0.000 1.300 144 M HN 0.486 nan 8.290 nan 0.000 0.411 145 A N 0.082 122.892 122.820 -0.017 0.000 1.894 145 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 145 A C 2.068 179.623 177.584 -0.049 0.000 1.237 145 A CA 2.336 54.358 52.037 -0.024 0.000 0.660 145 A CB -1.051 17.943 19.000 -0.011 0.000 0.835 145 A HN 0.565 nan 8.150 nan 0.000 0.461 146 E N 0.014 120.186 120.200 -0.046 0.000 2.153 146 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 146 E C 2.135 178.687 176.600 -0.079 0.000 0.988 146 E CA 1.234 57.600 56.400 -0.057 0.000 0.811 146 E CB -0.389 29.284 29.700 -0.045 0.000 0.746 146 E HN 0.514 nan 8.360 nan 0.000 0.466 147 A N 0.823 123.595 122.820 -0.079 0.000 2.067 147 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 147 A C 1.551 179.041 177.584 -0.156 0.000 1.158 147 A CA 0.853 52.831 52.037 -0.099 0.000 0.661 147 A CB -0.158 18.796 19.000 -0.077 0.000 0.801 147 A HN 0.131 nan 8.150 nan 0.000 0.452 148 N N -0.543 118.055 118.700 -0.170 0.000 2.380 148 N HA 0.070 4.810 4.740 -0.000 0.000 0.255 148 N C 0.823 176.150 175.510 -0.305 0.000 1.158 148 N CA -0.084 52.786 53.050 -0.299 0.000 0.878 148 N CB 0.210 38.574 38.487 -0.205 0.000 1.138 148 N HN 0.493 nan 8.380 nan 0.000 0.509 149 R N 0.644 121.016 120.500 -0.214 0.000 2.395 149 R HA 0.007 4.347 4.340 -0.000 0.000 0.203 149 R C 1.400 177.591 176.300 -0.182 0.000 1.076 149 R CA 0.436 56.441 56.100 -0.158 0.000 1.059 149 R CB 0.119 30.353 30.300 -0.110 0.000 0.860 149 R HN 0.151 nan 8.270 nan 0.000 0.476 150 A N -0.554 122.061 122.820 -0.342 0.000 2.021 150 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 150 A C 1.042 178.532 177.584 -0.156 0.000 1.163 150 A CA 0.570 52.407 52.037 -0.333 0.000 0.676 150 A CB -0.072 18.595 19.000 -0.555 0.000 0.818 150 A HN 0.516 nan 8.150 nan 0.000 0.453 151 Y N -1.163 118.997 120.300 -0.233 0.000 2.524 151 Y HA 0.339 4.889 4.550 -0.000 0.000 0.266 151 Y C 2.321 177.914 175.900 -0.512 0.000 1.180 151 Y CA -0.249 57.505 58.100 -0.578 0.000 1.244 151 Y CB 0.073 38.212 38.460 -0.535 0.000 1.125 151 Y HN 0.333 nan 8.280 nan 0.000 0.524 152 A N 1.052 123.828 122.820 -0.072 0.000 1.917 152 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 152 A C 1.882 179.464 177.584 -0.003 0.000 1.182 152 A CA 2.133 54.147 52.037 -0.038 0.000 0.633 152 A CB -1.029 17.966 19.000 -0.007 0.000 0.819 152 A HN 0.685 nan 8.150 nan 0.000 0.448 153 H N -2.356 116.694 119.070 -0.033 0.000 2.568 153 H HA -0.085 4.471 4.556 -0.000 0.000 0.281 153 H C 1.037 176.534 175.328 0.282 0.000 1.028 153 H CA 1.095 57.193 56.048 0.084 0.000 1.199 153 H CB -0.877 28.938 29.762 0.088 0.000 1.352 153 H HN 0.784 nan 8.280 nan 0.000 0.605 154 Y N 0.632 120.808 120.300 -0.206 0.000 2.466 154 Y HA 0.073 4.623 4.550 -0.000 0.000 0.272 154 Y C 2.180 178.085 175.900 0.009 0.000 1.169 154 Y CA -0.448 57.605 58.100 -0.078 0.000 1.285 154 Y CB 0.257 38.675 38.460 -0.070 0.000 1.078 154 Y HN 0.121 nan 8.280 nan 0.000 0.523 155 R N 0.827 121.359 120.500 0.054 0.000 2.293 155 R HA -0.295 4.045 4.340 -0.000 0.000 0.245 155 R C 0.104 176.243 176.300 -0.269 0.000 1.105 155 R CA 2.840 58.845 56.100 -0.157 0.000 0.916 155 R CB -0.707 29.555 30.300 -0.064 0.000 0.963 155 R HN 0.502 nan 8.270 nan 0.000 0.429 156 W N 0.000 121.341 121.300 0.068 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.042 0.000 1.226 156 W CB 0.000 29.477 29.460 0.029 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535